Bernhard,
> Well, "it" *IS* broke.
As they say "it works for me", so either you're using a different set
of programs from me, or you're using the same programs but in a
different way. Perhaps you could be more specific as to which
program(s) appear to be broken? If possible please post the
logf
Dear Ian,
Well, "it" *IS* broke. If you are running some type of process, as you
implied in referring to LIMS, then there is a step in which you move from
the crystal system and point group to the actual space group. So, at that
point you identify P22121. The next clear step, automatically by soft
Dear Gerard,
The theory's fine as long as the space group can be unambiguously
determined from the diffraction pattern. However practice is
frequently just like the ugly fact that destroys the beautiful theory,
which means that a decision on the choice of unit cell may have to be
made on the basi
Dear Boaz,
I think you are the one who is finally asking the essential question.
The classification we all know about, which goes back to the 19th
century, is not into 230 space groups, but 230 space-group *types*, i.e.
classes where every form of equivalencing (esp. by choice of
Excuse my naive (perhaps ignorant) question: when was the
a
On Fri, Apr 1, 2011 at 5:30 AM, Santarsiero, Bernard D. wrote:
> Ian,
>
> I think it's amazing that we can program computers to resolve a < b < c
> but it would be "a major undertaking" to store the matrix transformations
> for 22121 to 21212 and reindex a cell to a standard setting.
I think you
Ian,
I think it's amazing that we can program computers to resolve a < b < c
but it would be "a major undertaking" to store the matrix transformations
for 22121 to 21212 and reindex a cell to a standard setting. I was also
told that I was lazy to not reindex to the standard setting when I was a
gr
On Thu, Mar 31, 2011 at 10:43 PM, James Holton wrote:
> I have the 2002 edition, and indeed it only contains space group
> numbers up to 230. The page numbers quoted by Ian contain space group
> numbers 17 and 18.
You need to distinguish the 'IT space group number' which indeed goes
up to 230 (i
I have the 2002 edition, and indeed it only contains space group
numbers up to 230. The page numbers quoted by Ian contain space group
numbers 17 and 18.
Although I am all for program authors building in support for the
"screwy orthorhombics" (as I call them), I should admit that my
fuddy-duddy s
There are no 'new' conventions to keep up with: recent editions of the
old volume 1 or new A do not disagree on the question of the unit cell
conventions (except for minor details which don't affect the majority
of the common space groups), where by "recent" I mean "going back ~ 70
years". So it's
Interesting. My IT, both volume I and volume A (1983) only have P21212 for
space group #18. Do I have to purchase a new volume A every year to keep
up with the new conventions?
Cheers,
Bernie
On Thu, March 31, 2011 12:57 pm, Ian Tickle wrote:
>> I would like to share my experiencde with a rathe
> I would like to share my experiencde with a rather unexpected problem of
> indexing conventions. Perhaps I can save people some
> time
> I have a crystal in the more unusual P21212 space-group (No 18). Its unit
> cell lengths are b>a>c (please note). I systematically
> use XDS for data int
> To comment on Phil:
> I fed the mtz-file from pointless into ctruncate (or maybe it was scala) which
> left the space group string (P2 21 21) but turned the space group number 18
> into
> 3018 - this does screw up autosharp and maybe also other programs which use
> the
> space group number/ sym
Dear Anita,
I happen to have a very similar problem today.
Does XDS use the desired setting if you provide it with the correct cell and
space group during the IDXREF step? You can otherwise re-index in CORRECT.
To comment on Phil:
I fed the mtz-file from pointless into ctruncate (or maybe it wa
The IUCr standard is to make ahttp://nvl.nist.gov/pub/nistpubs/jres/107/4/j74mig.pdf
http://nvl.nist.gov/pub/nistpubs/jres/106/6/j66mig.pdf
and P 2 21 21 is a perfectly valid space group
Pointless will reindex within the same point group, or you can choose the a Dear all,
>
> I would like to sha
If you are using CCP4, it can accomodate P22121. However, just reindex in
CCP4 to the correct setting with P21212.
Bernie Santarsiero
On Thu, March 31, 2011 9:28 am, Anita Lewit-Bentley wrote:
> Dear all,
>
> I would like to share my experiencde with a rather unexpected problem
> of indexing con
Dear all,
I would like to share my experiencde with a rather unexpected problem
of indexing conventions. Perhaps I can save people some time
I have a crystal in the more unusual P21212 space-group (No 18). Its
unit cell lengths are b>a>c (please note). I systematically use XDS
for dat
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